(3S,4S)-4-methyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 655485
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H21N3O3/c1-17(23)6-9-19(12-15(17)21)16(22)14-5-2-4-13(10-14)11-20-8-3-7-18-20/h2-5,7-8,10,15,21,23H,6,9,11-12H2,1H3/t15-,17-/m0/s1
• InChIKey: RXMNCKDWEPZYAU-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33178958
• LogD (pH = 7.4): 0.33191106
• Log P: 0.331913
• 摩尔折射率: 97.9054 cm^3
• 极化性: 32.9027 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.28
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3